Poly[[(acetonitrile)lithium(I)]-μ₃-tetrafluoridoborato]

Abstract

Key indicators: single-crystal X-ray study; T = 110 K; mean (C-C) = 0.001 Å; R factor = 0.045; wR factor = 0.118; data-to-parameter ratio = 28.2.The structure of the title compound, [Li(BF 4 )(CH 3 CN)] n , consists of a layered arrangement parallel to (100) in which the Li + cations are coordinated by three F atoms from three tetrafluoridoborate (BF 4 À ) anions and an N atom from an acetonitrile molecule. The BF 4 À anion is coordinated to three different Li + cations though three F atoms. The structure can be described as being built from vertex-shared BF 4 and LiF 3 (NCCH 3 ) tetrahedra. These tetrahedra reside around a crystallographic inversion center and form 8-membered rings. Related literature

Solvate Structures and Computational/Spectroscopic Characterization of LiBF4 Electrolytes

“…BF 4 – ···Li + cation coordination in solvates which have previously been reported: (a) SSIP (G2) 2 :LiBF 4 , (b) CIP-I (G1) 2 :LiBF 4 , (c) CIP-I (G3) 1 :LiBF 4 , (d) AGG-I (G2) 1 :LiBF 4 , (e) AGG-I (EC) 2 :LiBF 4 , (f) AGG-II (GBL) 1 :LiBF 4 , (g) AGG-II (MA) 1 :LiBF 4 , (h) AGG-II (EA) 1 :LiBF 4 , (i) AGG-II (AN) 1 :LiBF 4 , and (j) AGG-III pure LiBF 4 …”

“…Very limited information about LiBF 4 solvate structures has been available, however, until quite recently. Solvate structures which are now known include (Figure ): SSIP: (G2) 2 :LiBF 4 ; CIP-I: (G1) 2 :LiBF 4 and (G3) 1 :LiBF 4 ; AGG-I: (G2) 1 :LiBF 4 and (EC) 2 :LiBF 4 ; and AGG-II: (GBL) 1 :LiBF 4 , (AN) 1 :LiBF 4 , (MA) 1 :LiBF 4 , and (EA) 1 :LiBF 4 . The crystal structure of the pure LiBF 4 salt (Figure ) is also known .…”

“…All of these solvates have similar positions for the v 1 mode at ∼777−779 cm −1 at −100 °C (Figure 5). Seven AGG-II solvates are known or were determined: (SN) 1 :LiBF 4 , (AN) 1 :LiBF 4 , 44 (MA) 1 :LiBF 4 , 43 (GBL) 1 :LiBF 4 , 43 (MMA) 1 :LiBF 4 , (THF) 1 :LiBF 4 , and (EA) 1 :LiBF 4 43 (Figures 1 and 2). Unlike the Raman bands for the other solvates, the v 1 mode is located over a wide range of ∼776−788 cm −1 at −100 °C (Figure 5) for the AGG-II solvates.…”

Electrolyte Solvation and Ionic Association. VII. Correlating Raman Spectroscopic Data with Solvate Species

“…Crystal structures were previously determined for the (AN) 2 :LiBF 4 and (AN) 1 :LiBF 4 solvates (with anions coordinated to two and three Li + cations, respectively) (Fig. 4), 22,36 while the (AN) 4 :LiBF 4 solvate is expected (speculative structure) to be isostructural with (AN) 4 :LiClO 4 (with uncoordinated anions) (Fig. 4).…”

Structural Interactions within Lithium Salt Solvates: Acyclic Carbonates and Esters

“…The structures do serve, however, as useful models for such solvates and provide specific information about solvation and ionic association interactions which is otherwise unobtainable by other experimental methods. These structures are one of the cornerstones necessary for a detailed evaluation of liquid electrolytes using a fusion of methods including phase diagrams, vibrational spectroscopic evaluations of solvation and ionic association interactions, quantum chemical (QC) calculations, molecular dynamics (MD) simulations, and transport and other physicochemical property measurements. ,,− …”